[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate

C18H17NO4S — CID 152710097

IUPAC[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H17NO4S/c1-24(20,21)23-12-14-6-10-17(11-7-14)22-13-16-9-8-15-4-2-3-5-18(15)19-16/h2-11H,12-13H2,1H3
InChIKeyZTKRFVPOAIBCSQ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.29
Rot. Bonds6

About [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate

[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate (PubChem CID 152710097) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
PubChem CID152710097
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H17NO4S/c1-24(20,21)23-12-14-6-10-17(11-7-14)22-13-16-9-8-15-4-2-3-5-18(15)19-16/h2-11H,12-13H2,1H3
InChIKeyZTKRFVPOAIBCSQ-UHFFFAOYSA-N
XLogP3.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
CID 86743875
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
2-[[4-[(6-methylcyclohexa-1,5-dien-1-yl)methyl]phenoxy]methyl]quinoline
CID 142083930
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700

Frequently Asked Questions

What is the IUPAC name of [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate?
The IUPAC name of [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate (CID 152710097) is [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate?
The InChIKey is ZTKRFVPOAIBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-24(20,21)23-12-14-6-10-17(11-7-14)22-13-16-9-8-15-4-2-3-5-18(15)19-16/h2-11H,12-13H2,1H3.
What are the key properties of [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate?
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate has a molecular weight of 343.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate is sourced from PubChem (CID 152710097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).